(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C15H20N4O8 — CID 68984781

IUPAC(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C15H20N4O8/c20-8-9(15(26)27)18-12(23)7-17-11(22)6-16-10(21)2-1-5-19-13(24)3-4-14(19)25/h3-4,9,20H,1-2,5-8H2,(H,16,21)(H,17,22)(H,18,23)(H,26,27)/t9-/m0/s1
InChIKeyVQRJVRXCQAXLAQ-VIFPVBQESA-N
MW384.35 g/mol
LogP-3.51
Rot. Bonds11

About (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 68984781) has the molecular formula C15H20N4O8 and a molecular weight of 384.35 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID68984781
Molecular FormulaC15H20N4O8
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C15H20N4O8/c20-8-9(15(26)27)18-12(23)7-17-11(22)6-16-10(21)2-1-5-19-13(24)3-4-14(19)25/h3-4,9,20H,1-2,5-8H2,(H,16,21)(H,17,22)(H,18,23)(H,26,27)/t9-/m0/s1
InChIKeyVQRJVRXCQAXLAQ-VIFPVBQESA-N
XLogP-3.51
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 5-3.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
CID 166731705
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 68984781) is (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is O=C(CCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VQRJVRXCQAXLAQ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N4O8/c20-8-9(15(26)27)18-12(23)7-17-11(22)6-16-10(21)2-1-5-19-13(24)3-4-14(19)25/h3-4,9,20H,1-2,5-8H2,(H,16,21)(H,17,22)(H,18,23)(H,26,27)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 384.35 g/mol, XLogP of -3.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 68984781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).